PC-Compounds ::= { { id { id cid 26402 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, element { cu, na, na, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 }, { aid 3, value 1 }, { aid 8, value -1 }, { aid 9, value -1 } } }, bonds { aid1 { 1, 1, 4, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 4, 5, 20, 36, 21, 37, 20, 21, 22, 23, 22, 23, 14, 16, 18, 15, 17, 19, 15, 24, 25, 26, 27, 20, 28, 29, 21, 30, 31, 22, 32, 33, 23, 34, 35 }, order { complex, complex, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 31827, 10, -4 }, { 27919, 10, -4 }, { 94966, 10, -4 }, { 27673, 10, -4 }, { 4024, 10, -3 }, { 2, 10, 0 }, { 53057, 10, -4 }, { 3658, 10, -3 }, { 88785, 10, -4 }, { 27919, 10, -4 }, { 7517, 10, -3 }, { 4524, 10, -3 }, { 62806, 10, -4 }, { 54835, 10, -4 }, { 61383, 10, -4 }, { 35645, 10, -4 }, { 58652, 10, -4 }, { 4524, 10, -3 }, { 72705, 10, -4 }, { 29096, 10, -4 }, { 5024, 10, -3 }, { 3658, 10, -3 }, { 78886, 10, -4 }, { 5454, 10, -3 }, { 51483, 10, -4 }, { 64483, 10, -4 }, { 55744, 10, -4 }, { 29889, 10, -4 }, { 38997, 10, -4 }, { 64824, 10, -4 }, { 53967, 10, -4 }, { 4736, 10, -3 }, { 51346, 10, -4 }, { 7817, 10, -3 }, { 7077, 10, -3 }, { 21536, 10, -4 }, { 38493, 10, -4 } }, y { { 22184, 10, -4 }, { -37185, 10, -4 }, { 213, 10, -4 }, { 13088, 10, -4 }, { 2759, 10, -3 }, { -965, 10, -4 }, { 37185, 10, -4 }, { -32185, 10, -4 }, { 8073, 10, -4 }, { -17185, 10, -4 }, { -2633, 10, -4 }, { -7185, 10, -4 }, { 13088, 10, -4 }, { -4368, 10, -4 }, { 3189, 10, -4 }, { -4368, 10, -4 }, { 22184, 10, -4 }, { -17185, 10, -4 }, { 14511, 10, -4 }, { 3189, 10, -4 }, { 2759, 10, -3 }, { -22185, 10, -4 }, { 665, 10, -3 }, { -10561, 10, -4 }, { 848, 10, -4 }, { -218, 10, -3 }, { 5765, 10, -4 }, { -6672, 10, -4 }, { 848, 10, -4 }, { 22773, 10, -4 }, { 18124, 10, -4 }, { -23011, 10, -4 }, { -16109, 10, -4 }, { 17439, 10, -4 }, { 20401, 10, -4 }, { 1397, 10, -3 }, { 33539, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 342, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C0733C300000000400000000000000000000000000000000 00000000000000000000001E00000800000000C180040008030002000800009008000000000000 000000008800000240000000201000000000009000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl -(carboxymethyl)amino]acetate;copper" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl -(carboxymethyl)amino]acetate;copper" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl -(carboxymethyl)amino]acetate;copper" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl -(carboxymethyl)amino]acetate;copper" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "disodium;copper;2-[2-hydroxy-2-oxoethyl-[2-[2-hydroxy-2-ox oethyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl -(carboxymethyl)amino]acetate;copper" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H16N2O8.Cu.2Na/c13-7(14)3-11(4-8(15)16)1-2-12( 5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;;2*+1 /p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LWEGEAWFSZTHML-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.984151" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H14CuN2Na2O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "399.75" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+].[ Cu]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+].[ Cu]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 161, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.984151" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers 6 } } }